Abdallah Ammar
73066b4ac5
issue with linking with CUDA
2024-06-29 01:16:48 +02:00
eginer
c6a6163944
added f_hf with cholesky by default
2024-05-16 18:03:55 +02:00
AbdAmmar
ef60141fbf
new keywords for Jastrow
2024-01-15 12:02:38 +01:00
Abdallah Ammar
5a5071f248
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
eginer
2c1812e5ca
fixed extrpolation energy in fci_tc_bi
continuous-integration/drone/push Build is failing
2023-05-11 10:42:12 +02:00
eginer
5aab702257
removed stupid print in dft_utils_in_r/dm_in_r.irp.f
2023-02-21 18:20:15 +01:00
eginer
8817145e27
minor modifs
2023-02-13 20:12:33 +01:00
eginer
4472a6d9be
non_h_ints compiles
2023-02-06 19:00:35 +01:00
Emmanuel Giner
a65902aa33
fixed bug in Laplacians
2022-01-25 18:20:03 +01:00
Emmanuel Giner
699f655b89
added int grad
2021-10-25 10:35:22 +02:00
Emmanuel Giner
181636e8a5
added some gradients of mos transposed
2021-06-18 15:16:59 +02:00
Emmanuel Giner
b75ee98597
added other transposed gradients of AOs
2021-06-11 16:19:32 +02:00
Emmanuel Giner
ca2b58b495
fixed two rdms
2021-06-03 14:57:45 +02:00
Emmanuel Giner
4a6f7a3a92
added some stuffs for foboscf
2021-04-08 20:37:17 +02:00
Emmanuel Giner
5b8580fe2d
some cleaning
2021-01-02 15:40:03 +01:00
Emmanuel Giner
2c33bca408
minor changes
2020-10-28 11:24:32 +01:00
Emmanuel Giner
01b1ee3273
fixed bug in laplacians
2020-10-07 11:03:23 +02:00
Emmanuel Giner
ee267e27e9
minor modifs
2020-09-21 15:38:26 +02:00
Emmanuel Giner LCT
6db77c320b
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
Emmanuel Giner
192854f771
minor cleaning in dft_utils_in_r
2020-03-27 18:06:31 +01:00
Emmanuel Giner
50123076a0
cleaning and renamed a lot of stuffs in dft and density matrices
2020-03-23 01:19:30 +01:00
Emmanuel Giner
26474d9c46
cleaning in dft_utils_in_r
2020-03-22 21:59:21 +01:00
Emmanuel Giner LCT
2e32cd2267
changed some radiis for DFT
2019-08-30 20:00:29 +02:00
Emmanuel Giner LCT
a6bff0220f
added kinetic density
2019-06-13 19:07:01 +02:00
Emmanuel Giner LCT
244b130a72
added scan functional
2019-06-13 15:58:04 +02:00
Emmanuel Giner LCT
71c186e67a
added gradients of the squared of the total density
2019-06-04 19:35:09 +02:00
Emmanuel Giner LCT
76ead1cdfb
added ec_lyp
2019-05-28 19:31:47 +02:00
Emmanuel Giner LCT
35cdb13bd4
added some stuffs for getting the bielec integrals
2019-05-20 08:54:39 +02:00
Emmanuel Giner
02968f569e
fixed bug for dummy atoms X
2019-03-27 12:56:32 +01:00
Emmanuel Giner
b60c235623
added no core densities
2019-03-19 17:09:36 +01:00
Emmanuel Giner
e124406413
bug fixed in dev-lct
2019-03-12 16:27:48 +01:00
Anthony Scemama
49e9488f62
Develop ( #10 )
...
* fixed laplacian of aos
* corrected the laplacians of aos
* added dft_one_e
* added new feature for new dft functionals
* changed the configure to add new functionals
* changed the configure
* added dft_one_e/README.rst
* added README.rst in new_functionals
* added source/programmers_guide/new_ks.rst
* Thesis Yann
* Added gmp installation in configure
* improved qp_e_conv_fci
* Doc
* Typos
* Added variance_max
* Fixed completion in qp_create
* modif TODO
* fixed DFT potential for n_states gt 1
* improved pot pbe
* trying to improve sr PBE
* fixed potential pbe
* fixed the vxc smashed for pbe sr and normal
* Comments in selection
* bug fixed by peter
* Fixed bug with zero beta electrons
* Update README.rst
* Update e_xc_new_func.irp.f
* Update links.rst
* Update quickstart.rst
* Update quickstart.rst
* updated cipsi
* Fixed energies of non-expected s2 (#9 )
* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
f4bff28cd1
Warnings in documentation
2019-01-29 17:09:08 +01:00
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00